1H, 13C, and 15N backbone and side-chain chemical shift assignment of the staphylococcal toxin MazF
GSSHHHHHHS QDPIRRGDVY LADLSPVQGS EQGGVRPVVI IQNDTGNKYS PTVIVAAITG RINKAKIPTH VEIEKKKYKL DKDSVILLEQ IRTLDKKRLK EKLTYLSDDK MKEVDNALMI SLGLNAVAHQ KN
Polymer type: polypeptide(L)
Total | 1H | 13C | 15N | |
---|---|---|---|---|
All | 88.3 % (1371 of 1553) | 88.3 % (719 of 814) | 88.2 % (529 of 600) | 88.5 % (123 of 139) |
Backbone | 90.0 % (704 of 782) | 89.5 % (239 of 267) | 91.0 % (353 of 388) | 88.2 % (112 of 127) |
Sidechain | 87.3 % (781 of 895) | 87.8 % (480 of 547) | 86.3 % (290 of 336) | 91.7 % (11 of 12) |
Aromatic | 59.4 % (38 of 64) | 62.5 % (20 of 32) | 56.3 % (18 of 32) | |
Methyl | 97.5 % (158 of 162) | 100.0 % (81 of 81) | 95.1 % (77 of 81) |
1. SaMazF
GSSHHHHHHS QDPIRRGDVY LADLSPVQGS EQGGVRPVVI IQNDTGNKYS PTVIVAAITG RINKAKIPTH VEIEKKKYKL DKDSVILLEQ IRTLDKKRLK EKLTYLSDDK MKEVDNALMI SLGLNAVAHQ KNSolvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Atom type | Mol. common name | Atom group | Value | Ref. method | Ref. type | Shift ratio |
---|---|---|---|---|---|---|
13C | DSS | methyl protons | 0.0 ppm | null | indirect | 0.2514495 |
1H | DSS | methyl protons | 0.0 ppm | internal | direct | 1.0 |
15N | DSS | methyl protons | 0.0 ppm | null | indirect | 0.1013291 |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Varian Uniform NMR System - 800 MHz
State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 308 K, pH 6.6
# | Name | Isotope labeling | Type | Concentration |
---|---|---|---|---|
1 | SaMazF | [U-99% 13C; U-99% 15N] | 1 mM | |
2 | H2O | natural abundance | 90 % | |
3 | D2O | natural abundance | 10 % |
Properties
Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints | combined_17288_2mf2.nef |
Input source #2: Coordindates | 2mf2.cif |
Diamagnetism of the molecular assembly | True (excluding Oxygen atoms) |
Whether the assembly has a disulfide bond | None |
Whether the assembly has a other bond | None |
Whether the assembly contains a cyclic polymer | None |
Overall data processing status | Warning |
Disulfide bonds
NoneOther bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)
NoneNon-standard residues
NoneSequence alignments
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSSHHHHHHSQDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRINKAKIPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSSHHHHHHSQDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRINKAKIPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK -------110-------120-------130-- EKLTYLSDDKMKEVDNALMISLGLNAVAHQKN |||||||||||||||||||||||||||||||| EKLTYLSDDKMKEVDNALMISLGLNAVAHQKN
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSSHHHHHHSQDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRINKAKIPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||| GSSHHHHHHSQDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRINKAKIPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK -------110-------120-------130-- EKLTYLSDDKMKEVDNALMISLGLNAVAHQKN |||||||||||||||||||||||||||||||| EKLTYLSDDKMKEVDNALMISLGLNAVAHQKN
Chain assignments
Entity_assembly_ID (NMR) | Auth_asym_ID (model) | Length | Unmapped | Conflict | Sequence coverage (%) |
---|---|---|---|---|---|
A | A | 132 | 0 | 0 | 100.0 |
B | B | 132 | 0 | 0 | 100.0 |
Content subtype: combined_17288_2mf2.nef
Assigned chemical shifts
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSSHHHHHHSQDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRINKAKIPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK ||||||||||||||||||||||||||||||||||||||||||||||||||||| | |||||||||||||||||||||||||||||||||| .........SQDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRI..A.IPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK -------110-------120-------130-- EKLTYLSDDKMKEVDNALMISLGLNAVAHQKN |||||||||||||||||||||||||||||||| EKLTYLSDDKMKEVDNALMISLGLNAVAHQKN
Comp_index_ID | Comp_ID | Atom_ID | CS value (ppm) |
---|---|---|---|
93 | THR | HG1 | 5.629 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 814 | 711 | 87.3 |
13C chemical shifts | 600 | 523 | 87.2 |
15N chemical shifts | 145 | 121 | 83.4 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 267 | 236 | 88.4 |
13C chemical shifts | 264 | 236 | 89.4 |
15N chemical shifts | 127 | 110 | 86.6 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 547 | 475 | 86.8 |
13C chemical shifts | 336 | 287 | 85.4 |
15N chemical shifts | 18 | 11 | 61.1 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 83 | 82 | 98.8 |
13C chemical shifts | 83 | 77 | 92.8 |
Atom group | # of target shifts | # of assigned shifts | Completeness (%) |
---|---|---|---|
1H chemical shifts | 32 | 18 | 56.2 |
13C chemical shifts | 32 | 16 | 50.0 |
Distance restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSSHHHHHHSQDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRINKAKIPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK |||||||||||||||||||||||||||||||||||||||||||||||||||| | |||||||||||||||||||||||||||||||||| ..........QDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRI..A.IPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK -------110-------120-------130-- EKLTYLSDDKMKEVDNALMISLGLNAVAHQKN |||||||||||||||||||||||||||| || EKLTYLSDDKMKEVDNALMISLGLNAVA..KN
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSSHHHHHHSQDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRINKAKIPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK |||||||||||||||||||||||||||||||||||||||||||||||||||| | |||||||||||||||||||||||||||||||||| ..........QDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRI..A.IPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK -------110-------120-------130-- EKLTYLSDDKMKEVDNALMISLGLNAVAHQKN |||||||||||||||||||||||||||| || EKLTYLSDDKMKEVDNALMISLGLNAVA..KN
Dihedral angle restraints
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSSHHHHHHSQDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRINKAKIPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK |||||||||||||||||||||||||||||||||||||||||||||||||| ||||||||||||||||||||| |||||||||| ..........QDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITG.......PTHVEIEKKKYKLDKDSVILL..IRTLDKKRLK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-- EKLTYLSDDKMKEVDNALMISLGLNAVAHQKN ||||||||||||||||||||||||| EKLTYLSDDKMKEVDNALMISLGLN -------110-------120-----
--------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 GSSHHHHHHSQDPIRRGDVYLADLSPVQGSEQGGVRPVVIIQNDTGNKYSPTVIVAAITGRINKAKIPTHVEIEKKKYKLDKDSVILLEQIRTLDKKRLK |||||||||||||||||||| ||||||||||||||||||||||||||||| ||||||||||||||||||||| |||||||||| ..........QDPIRRGDVYLADLSPVQGS.QGGVRPVVIIQNDTGNKYSPTVIVAAITG.......PTHVEIEKKKYKLDKDSVILL..IRTLDKKRLK --------10--------20--------30--------40--------50--------60--------70--------80--------90-------100 -------110-------120-------130-- EKLTYLSDDKMKEVDNALMISLGLNAVAHQKN ||||||||||||||||||||||||| EKLTYLSDDKMKEVDNALMISLGLN -------110-------120-----